N-[1-(cyclohex-1-en-1-yl)ethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 388070
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NC(C1=CCCCC1)C)cc2
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C18H21N3O2/c1-12(13-6-4-3-5-7-13)20-17(22)14-8-9-15-16(10-14)19-11-21(2)18(15)23/h6,8-12H,3-5,7H2,1-2H3,(H,20,22)
• InChIKey: NQUNQBIYGMQCPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.070519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.22562
• LogD (pH = 7.4): 2.2259624
• Log P: 2.2259667
• 摩尔折射率: 92.708 cm^3
• 极化性: 33.41883 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.31
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3